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16742-49-7 molecular structure
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methyl 2-hydroxyicosanoate

ChemBase ID: 131901
Molecular Formular: C21H42O3
Molecular Mass: 342.55638
Monoisotopic Mass: 342.3133952
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCC(C(=O)OC)O
Canonical SMILES:
CCCCCCCCCCCCCCCCCCC(C(=O)OC)O
InChI:
InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(23)24-2/h20,22H,3-19H2,1-2H3
InChIKey:
ILUGNSBVAUHPIN-UHFFFAOYSA-N

Cite this record

CBID:131901 http://www.chembase.cn/molecule-131901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-hydroxyicosanoate
IUPAC Traditional name
methyl 2-hydroxyicosanoate
Synonyms
DL-α-Hydroxyarachidic acid methyl ester
Methyl 2-hydroxyeicosanoate
Methyl 2-hydroxyarachidate
CAS Number
16742-49-7
MDL Number
MFCD00083368
PubChem SID
162226178
24895718
PubChem CID
3472786

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 3472786 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.708267  H Acceptors
H Donor LogD (pH = 5.5) 7.3096857 
LogD (pH = 7.4) 7.3096833  Log P 7.3096857 
Molar Refractivity 101.7489 cm3 Polarizability 40.796658 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (capillary GC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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